ChEMBL ID
Human Intestinal Absorption
Caco-2
Blood Brain Barrier
Human oral bioavailability
Subcellular localzation
P-glycoprotein inhibitior
P-glycoprotein substrate
CYP3A4 substrate
CYP2C9 substrate
CYP2D6 substrate
CYP3A4 inhibition
CYP2C9 inhibition
CYP2C19 inhibition
CYP2D6 inhibition
CYP1A2 inhibition
Carcinogenicity (binary)
Ames mutagenesis
Hepatotoxicity
Acute Oral Toxicity (c)
CHEMBL435201 CHEMBL2171348 CHEMBL396085 CHEMBL227414
positive(0.9627) Positive 0.9928 Positive 0.987 Positive 0.9923
positive(0.5622) Negative 0.5643 Positive 0.8866 Positive0.8769
positive(0.9803) Positive 0.9973 Positive 0.9462 Positive0.8950
positive(0.6571) Positive 0.5571 Positive 0.7571 Positive0.7714
Mitochondria Mitochondria Mitochondria Mitochondria
Negative(0.9026) Negative 0.9497 Negative 0.5346 Negative 0.6153
Negative(0.9732) Negative 0.8831 Negative0.8501 Negative 0.8264
Negative(0.6163)NeNegative 0.5486 Positive 0.5822 Positive 0.5868
Negative(1.0000) Ngative 0.8027 Negative 0.7977 Negative0.8100
Positive(0.4848) Negative 0.8455 Negative0.8508 Negative0.8274
Negative(0.8789) Positive 0.5138 Negative0.6154 Negative0.6478
Negative(0.8852) Negative 0.8384 Negative0.8138 Negative0.7594
Negative(0.7474) Negative 0.6107 Negative0.8809 Negative0.9213
Negative(0.9268) Negative 0.6356 Negative0.9677 Negative0.9583
Positive(0.9079) Positive 0.9177 Positive 0.7540 Positive 0.8506
Negative(0.9429) Negative 0.9143 Negative 0.9217 Negative 0.9217
Positive(0.7700) Positive 0.6600 Positive 0.7700 Positive 0.7900
Positive(0.6750) Positive 0.7 Positive 0.85 Positive 0.9000
III(0.6698) III 0.7297 III 0.7093 III 0.6030
CHEMBL53418 CHEMBL1366408 CHEMBL1224807
Positive 0.9925 Positive 0.8823 Positive 0.9677
Positive 0.5162 Negative 0.8926 Negative 0.7759
Negative 0.6454 Negative 0.7864 Negative0.3825
positive 0.8714 Negative 0.5571 Negative0.6143
Mitochondria Mitochondria Mitochondria
Negative0.9161 Negative 0.7766 Negative 0.9181
Negative 0.9759 Negative 0.8162 Negative 0.8305
Negative 0.6954 Positive0.5566 Positive0.5772
Negative1.0000 Negative 0.8050 Negative 1.0000
Negative0.8145 Negative 0.8749 Negative 0.8448
Negative0.8357 Negative 0.9337 Negative 0.5704
Positive 0.7750 Negative 0.9018 Negative 0.7997
Negative 0.6159 Negative 0.9423 Negative 0.7639
Negative0.7456 Negative 0.9727 Negative 0.7878
Positive0.8918 Negative 0.8873 Positive0.6513
Negative 0.7396 Negative 0.8429 Negative 0.8714
Positive 0.9700 Negative 0.5200 Negative 0.5900
Positive 0.7000 Positive 0.5200 Positive 0.5500
III 0.5401 III0.4005 III 0.4668
CHEMBL2011671 CHEMBL385256 CHEMBL571655 CHEMBL515799 CHEMBL487183
Positive 0.9775 Positive 0.9966 Positive 0.9956 Positive0.9930 Positive 0.9966
Negative 0.8590 Negative 0.6549 Positive0.8905 Positive0.7524 Positive 0.7039
Poitive 0.8105 Positive 0.7682 Positive 0.9550 Negative0.2533 Positive 0.8042
Negative0.5857 Negative 0.5143 Positive 0.9143 Negative0.6571 Negative 0.6000
Mitochondria Mitochondria Mitochondria Mirochondria Mitochondria
Positive0.6777 Negative 0.9041 Negative 0.9549 Positive 0.6055 Negative 0.6234
Negative 0.6672 Negative 0.8654 Negative 0.9960 Negative0.7872 Negative 0.7918
Positive0.6627 negative 0.5200 Negative 0.7874 Positive 0.5985 Positive 0.6541
Negative 1.0000 Negative 1.0000 Negative1.0000 Negative1.0000 Negative 0.6054
Negative 0.8342 positive 0.3460 Negative 0.7185 Negative0.7153 Negative 0.8094
Negative 0.6731 Negative 0.5963 Negative0.8600 Positive 0.5000 Negative0.6172
Positive 0.5000 positive 0.7605 Negative 0.5356 Negative 0.6083 Negative 0.6457
Negative 0.6836 positive0.8229 Positive 0.5737 Positive 0.6359 Negative 0.6912
Negative 0.8872 Negative0.7689 Negative 0.7332 Negative0.7923 Negative 0.9383
Positive 0.5183 Positive0.9861 Positive0.9500 Positive0.9441 Positive 0.7582
Negative 0.8384 Negative 0.8082 Negative0.7112 Negative0.8866 Negative 0.8429
Positive 0.5900 Negative 0.6200 Negative0.8000 Positive 0.6900 Negative 0.8600
Positive 0.9000 Positive0.7750 Positive 0.7000 Positive0.9250 Negative 0.7000
III0.5315 III 0.4647 III0.5959 III0.5455 III 0.5095
CHEMBL478086 CHEMBL571548 CHEMBL3182722
Positive 0.9936 Positive 0.9909 Positive 0.9836
Positive 0.7808 Positive 0.8781 Positive 0.8189
Positive 0.8320 Positive 0.8889 Positive 0.8976
Negative 0.5429 Positive 0.7571 Negative 0.5571
Mitochondria Mitochondria Mitochondria
Positive 0.5914 Negative 0.9478 Negative 0.9781
Negative 0.9041 Negative 0.9683 Negative 0.8639
Positive 0.5450 Negative 0.6657 Negative 0.6127
Negative 1.0000 Negative 1.0000 Negative 0.8208
Negative 0.7434 Positive 0.4141 Positive 0.4871
Negative 0.6136 Negative 0.9427 Negative 0.8762
Negative 0.7155 Positive 0.5410 Positive 0.7069
Negative 0.7223 Positive 0.7461 Positive 0.6823
Negative 0.8578 Negative 0.7461 Negative 0.6476
Positive 0.9396 Positive 0.9700 Positive 0.9740
Negative 0.8224 Negative 0.7593 Negative 0.7308
Positive 0.5700 Positive 0.7900 Negative 0.5500
Positive 0.9000 Negative 0.5500 Negative 0.5250
III 0.5011 III 0.6871 III 0.6946
CHEMBL16236 CHEMBL548 CHEMBL453558
Positive 0.9588 Positive 0.9647 Positive 0.9696
Positive 0.9349 Negative 0.8312 Negative 0.7530
Positive 0.9972 Negative0.9930 Positive 0.8679
Positive 0.8286 Negative 0.7429 Negative 0.6571
Lysosomes Mitochondria Mitochondria
Negative 0.9746 Negative 0.8266 Positive 0.7661
Negative 0.9722 Negative 0.6205 Positive 0.5924
Negative 0.7677 Positive 0.5971 Positive 0.7269
Negative 0.8117 Negative 0.8032 Negative 1.0000
Positive 0.4387 Negative 0.8704 Negative 0.8776
Negative 0.8309 Negative 0.8309 Negative 0.5332
Negative 0.6504 Negative 0.9502 Negative 0.7746
Negative 0.5184 Negative 0.9025 Negative 0.8904
Negative 0.7662 Negative 0.9231 Negative 0.9489
Positive 0.8047 Negative 0.9045 Negative 0.7359
Negative 0.7593 Negative 0.8286 Negative 0.9714
Negative 0.8000 Negative 0.8500 Negative 0.7000
Positive 0.5250 Negative 0.8750 Negative 0.5500
III 0.7918 III 0.6983 III 0.4990
 CHEMBL463105 CHEMBL1215355 CHEMBL506006
Positive 0.9835 Positive 0.8588 Positive 0.9038
Positive 0.5437 Negative 0.8120 Negative 0.7924
Positive 0.8735 Positive 0.8534 Positive 0.9628
Positive 0.6286 Positive 0.5286 Negative 0.7286
Mitochondria Mitochondria Mitochondria
Negative 0.4777 Positive 0.6900 Positive 0.7242
Negative 0.6237 Positive 0.5852 Positive 0.6073
Positive 0.5779 Positive 0.7017 Positive 0.7135
Negative 1.0000 Negative 1.0000 Negative 1.0000
Negative 0.9043 Negative 0.8911 Negative 0.8896
Negative 0.9176 Negative 0.7125 Negative 0.7187
Negative 0.9055 Negative 0.7284 Negative 0.7592
Negative 0.8806 Negative 0.7802 Negative 0.8173
Negative 0.9323 Negative 0.9437 Negative 0.9518
Negative 0.8980 Negative 0.6932 Negative 0.6416
Negative 0.7602 Negative 1.0000 Negative 1.0000
Negative 0.7100 Negative 0.5800 Negative 0.6500
Negative 0.6750 Negative 0.5750 Negative 0.5750
III 0.3294 I 0.3768 I 0.4884
CHEMBL517308 CHEMBL2087217 CHEMBL369243
Positive 0.9871 Positive 0.9911 Positive 0.9543
Negative 0.5308 Positive 0.8380 Positive 0.8135
Positive 0.9402 Positive 0.9429 Positive 0.9912
Negative 0.5429 Negative 0.5714 Positive 0.6429
Mitochondria Mitochondria Mitochondria
Negative 0.4804 Negative 0.4648 Negative 0.9689
Negative 0.5836 Negative 0.6726 Negative 0.9961
Positive 0.6336 Positive 0.5897 Negative 0.6939
Negative 1.0000 Negative 1.0000 Negative 0.7977
Negative 0.9118 Negative 0.9057 Negative 0.8679
Negative 0.7527 Negative 0.7916 Negative 0.9432
Negative 0.8615 Negative 0.8490 Negative 0.9126
Negative 0.8591 Negative 0.8358 Negative 0.9460
Negative 0.9425 Negative 0.9583 Negative 0.8763
Negative 0.7309 Negative 0.5365 Negative 0.9007
Negative 0.9173 Negative 0.8857 Negative 0.6000
Negative 0.6000 Negative 0.5200 Negative 0.9800
Positive 0.8250 Positive 0.7500 Negative 0.8000
III 0.3611 III 0.4159 IV 0.7266
CHEMBL44800 CHEMBL722
Positive 0.9543 Positive 0.9466
Positive 0.9047 Positive 0.5814
Positive 1.0000 Positive 1.0000
Positive 0.6857 Positive 0.7143
Mitochondria Mitochondria
Negative 0.9898 Negative 0.9832
Negative 0.9907 Negative 0.9965
Negative 0.6539 Negative 0.7925
Negative 0.7977 Negative 0.7939
Negative 0.8679 Negative 0.7930
Negative 0.9575 Negative 0.9846
Negative 0.9280 Negative 0.9278
Negative 0.9471 Negative 0.9523
Negative 0.9209 Negative 0.9753
Negative 0.5758 Negative 0.7483
Negative 0.6000 Positive 0.5143
Negative 0.9600 Negative 0.6700
Negative 0.9250 Negative 0.9500
IV 0.4884 II0.7490
Name ChEMBL ID Canonical SMILES
Sampangine CHEMBL435201 C1=CC=C2C(=C1)C3=NC=CC4=C3C(=NC=C4)C2=O
Formula MW Rotatable bonds H-bond acceptors H-bond donors TPSA
C15H8N2O 232.24 0 3 0 42.85 Ų
Consensus Log P CYP1A2 inhibitor CYP2C19 inhibitor CYP2C9 inhibitor CYP2D6 inhibitor
2.35 Yes Yes No Yes
CYP3A4 inhibitor Lipinski #violations Ghose #violations Veber #violations
Yes Yes; 0 violation Yes Yes
Egan #violations Muegge #violations
Yes Yes